jeg fikk til å importere pyscf ============================================================ basissett: STO-3G ============================================================ converged SCF energy = -75.8534107042936 **** MO energy **** MO #1 energy= -11.0001320708915 occ= 2 MO #2 energy= -10.9971487690953 occ= 2 MO #3 energy= -0.953776861264724 occ= 2 MO #4 energy= -0.705300763270203 occ= 2 MO #5 energy= -0.607237681268787 occ= 2 MO #6 energy= -0.349448191337812 occ= 2 MO #7 energy= -0.349448191335117 occ= 2 MO #8 energy= 0.397047189731146 occ= 0 MO #9 energy= 0.397047189810199 occ= 0 MO #10 energy= 0.55252729536626 occ= 0 MO #11 energy= 0.727374328444434 occ= 0 MO #12 energy= 1.47450380618789 occ= 0 ** Mulliken atomic charges ** charge of 0C = -0.08074 charge of 1C = -0.08074 charge of 2H = 0.08074 charge of 3H = 0.08074 Dipole moment(X, Y, Z, Debye): 0.00000, -0.00001, 0.00000 ============================================================ #0 #1 #2 #3 #4 0 C 1s 0.70188 -0.70206 -0.19316 0.12277 0.00299 0 C 2s 0.01725 -0.02974 0.48854 -0.34242 0.05629 0 C 2px -0.00000 -0.00000 0.00000 -0.00000 0.00000 0 C 2py -0.00000 0.00000 -0.00000 0.00000 -0.00000 0 C 2pz -0.00064 -0.00460 0.16181 0.26927 -0.44406 1 C 1s 0.70188 0.70206 -0.19316 -0.12277 0.00299 1 C 2s 0.01725 0.02974 0.48854 0.34242 0.05629 1 C 2px 0.00000 0.00000 0.00000 -0.00000 0.00000 1 C 2py -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 1 C 2pz 0.00064 -0.00460 -0.16181 0.26927 0.44406 2 H 1s -0.00388 0.00457 0.12625 -0.33741 0.34823 3 H 1s -0.00388 -0.00457 0.12625 0.33741 0.34823 #5 #6 #7 #8 #9 0 C 1s -0.00000 -0.00000 0.00000 -0.00000 -0.17598 0 C 2s 0.00000 0.00000 -0.00002 -0.00000 1.10253 0 C 2px 0.61963 -0.00001 0.00000 -0.84654 0.00000 0 C 2py 0.00001 0.61963 -0.84654 -0.00000 -0.00002 0 C 2pz -0.00000 -0.00000 0.00000 0.00000 -0.05415 1 C 1s -0.00000 -0.00000 -0.00000 -0.00000 0.17598 1 C 2s 0.00000 0.00000 0.00002 0.00000 -1.10253 1 C 2px 0.61963 -0.00001 -0.00000 0.84654 -0.00000 1 C 2py 0.00001 0.61963 0.84654 0.00000 0.00002 1 C 2pz 0.00000 0.00000 0.00000 0.00000 -0.05415 2 H 1s 0.00000 0.00000 0.00002 0.00000 -0.79125 3 H 1s 0.00000 0.00000 -0.00002 -0.00000 0.79125 #10 #11 0 C 1s 0.08551 -0.08533 0 C 2s -0.67790 1.03049 0 C 2px -0.00000 -0.00000 0 C 2py 0.00000 0.00000 0 C 2pz 0.64810 1.46043 1 C 1s 0.08551 0.08533 1 C 2s -0.67790 -1.03049 1 C 2px 0.00000 -0.00000 1 C 2py 0.00000 -0.00000 1 C 2pz -0.64810 1.46043 2 H 1s 0.91344 0.52395 3 H 1s 0.91344 -0.52395